![CAS 956014-19-0 N′-[3,5-Bis(trifluoromethyl)phenyl]-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/956014-19-0.gif)
CAS RN: 956014-19-0
N′-[3,5-Bis(trifluoromethyl)phenyl]-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-thiourea
- Product code: SSC-211083
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
956014-19-0 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea
Basic Information
CAS
956014-19-0
Multi CAS
Yes
Molecular Formula
BC16H9N6Rf6S
Molecular Weight
511.200000
Exact Mass
509.969700
InChI
InChI=1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
InChIKey
MDKAFDIKYQMOMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
103.6
TPSA
78.52
LogP / Solubility
WLOGP
5.48
MLOGP
4.86
XLogP3
4.8
Consensus LogP
5.05
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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